5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 203750
• Molecular Formular: C29H33NO5
• Molecular Mass: 475.57602
• Monoisotopic Mass: 475.23587316
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)c2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H33NO5/c1-19-14-24(34-18-26(31)30-13-12-29(33)11-7-6-10-22(29)17-30)27-20(2)23(28(32)35-25(27)15-19)16-21-8-4-3-5-9-21/h3-5,8-9,14-15,22,33H,6-7,10-13,16-18H2,1-2H3/t22-,29-/m0/s1
• InChIKey: SMAMWJVHQXCGFW-ZTOMLWHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-4,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 5-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-3-benzyl-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164259660
• PubChem CID: 16400909

CALCULATED PROPERTIES

• Acid pKa: 14.466871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1121454
• LogD (pH = 7.4): 4.1121454
• Log P: 4.1121454
• Molar Refractivity: 134.19 cm^3
• Polarizability: 52.043667 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds